REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jtl_1_R DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR THLDVLYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.006 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.553 122.056 120.500 0.005 0.000 2.080 5 R HA 0.125 4.466 4.340 0.000 0.000 0.222 5 R C 1.666 177.970 176.300 0.007 0.000 1.107 5 R CA 1.436 57.540 56.100 0.006 0.000 0.980 5 R CB -0.192 30.110 30.300 0.005 0.000 0.879 5 R HN 0.671 nan 8.270 nan 0.000 0.439 6 A N 1.307 124.130 122.820 0.004 0.000 1.933 6 A HA -0.110 4.211 4.320 0.000 0.000 0.218 6 A C 2.324 179.913 177.584 0.009 0.000 1.175 6 A CA 1.689 53.729 52.037 0.004 0.000 0.628 6 A CB -0.614 18.386 19.000 -0.001 0.000 0.814 6 A HN 0.389 nan 8.150 nan 0.000 0.444 7 A N -0.373 122.452 122.820 0.009 0.000 1.933 7 A HA -0.015 4.305 4.320 0.000 0.000 0.218 7 A C 2.168 179.761 177.584 0.016 0.000 1.175 7 A CA 1.433 53.477 52.037 0.011 0.000 0.628 7 A CB -0.529 18.477 19.000 0.009 0.000 0.814 7 A HN 0.468 nan 8.150 nan 0.000 0.444 8 L N -0.513 120.720 121.223 0.016 0.000 2.017 8 L HA -0.170 4.170 4.340 0.000 0.000 0.208 8 L C 2.502 179.387 176.870 0.024 0.000 1.073 8 L CA 1.307 56.159 54.840 0.020 0.000 0.745 8 L CB -0.427 41.643 42.059 0.017 0.000 0.894 8 L HN 0.386 nan 8.230 nan 0.000 0.432 9 I N -0.682 119.901 120.570 0.022 0.000 2.208 9 I HA -0.334 3.836 4.170 0.000 0.000 0.245 9 I C 2.649 178.785 176.117 0.032 0.000 1.097 9 I CA 1.179 62.495 61.300 0.026 0.000 1.363 9 I CB -0.235 37.779 38.000 0.022 0.000 1.051 9 I HN 0.344 nan 8.210 nan 0.000 0.413 10 Q N 1.347 121.163 119.800 0.027 0.000 2.084 10 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 10 Q C 1.900 177.921 176.000 0.035 0.000 0.978 10 Q CA 1.791 57.612 55.803 0.029 0.000 0.844 10 Q CB -0.199 28.551 28.738 0.021 0.000 0.898 10 Q HN 0.397 nan 8.270 nan 0.000 0.426 11 N N -0.166 118.554 118.700 0.033 0.000 2.149 11 N HA -0.144 4.596 4.740 0.000 0.000 0.188 11 N C 1.661 177.207 175.510 0.059 0.000 1.019 11 N CA 0.995 54.068 53.050 0.039 0.000 0.857 11 N CB -0.333 38.174 38.487 0.033 0.000 0.997 11 N HN 0.285 nan 8.380 nan 0.000 0.426 12 L N 0.887 122.148 121.223 0.064 0.000 2.042 12 L HA -0.134 4.206 4.340 0.000 0.000 0.210 12 L C 2.282 179.222 176.870 0.117 0.000 1.076 12 L CA 1.285 56.179 54.840 0.089 0.000 0.749 12 L CB -0.076 42.019 42.059 0.059 0.000 0.893 12 L HN 0.197 nan 8.230 nan 0.000 0.432 13 R N -0.795 119.756 120.500 0.086 0.000 2.161 13 R HA -0.065 4.275 4.340 0.000 0.000 0.213 13 R C 1.607 177.960 176.300 0.088 0.000 1.055 13 R CA 0.780 56.935 56.100 0.092 0.000 0.996 13 R CB -0.232 30.108 30.300 0.066 0.000 0.901 13 R HN 0.358 nan 8.270 nan 0.000 0.456 14 D N 0.766 121.204 120.400 0.063 0.000 2.178 14 D HA -0.106 4.534 4.640 0.000 0.000 0.202 14 D C 1.860 178.174 176.300 0.023 0.000 0.974 14 D CA 1.661 55.684 54.000 0.038 0.000 0.841 14 D CB -0.059 40.756 40.800 0.025 0.000 0.953 14 D HN 0.189 nan 8.370 nan 0.000 0.478 15 S N -1.295 114.432 115.700 0.044 0.000 2.527 15 S HA -0.064 4.406 4.470 0.000 0.000 0.222 15 S C 0.346 174.846 174.600 -0.167 0.000 0.985 15 S CA 0.046 58.227 58.200 -0.031 0.000 0.921 15 S CB -0.161 63.060 63.200 0.035 0.000 0.772 15 S HN 0.179 nan 8.310 nan 0.000 0.529 16 Y N 2.518 122.824 120.300 0.009 0.000 2.628 16 Y HA 0.369 4.919 4.550 0.000 0.000 0.354 16 Y C 0.643 176.553 175.900 0.018 0.000 1.061 16 Y CA -0.870 57.234 58.100 0.007 0.000 1.251 16 Y CB 0.833 39.298 38.460 0.007 0.000 1.098 16 Y HN 0.272 nan 8.280 nan 0.000 0.626 17 T N -3.229 111.378 114.554 0.089 0.000 2.852 17 T HA 0.140 4.490 4.350 0.000 0.000 0.281 17 T C 1.187 175.945 174.700 0.097 0.000 0.993 17 T CA -0.461 61.687 62.100 0.081 0.000 0.933 17 T CB 1.211 70.102 68.868 0.038 0.000 1.187 17 T HN 0.449 nan 8.240 nan 0.000 0.559 18 E N 0.060 120.318 120.200 0.096 0.000 2.274 18 E HA -0.096 4.254 4.350 0.000 0.000 0.194 18 E C 1.906 178.556 176.600 0.083 0.000 0.996 18 E CA 1.411 57.884 56.400 0.121 0.000 0.840 18 E CB -0.627 29.141 29.700 0.113 0.000 0.772 18 E HN 0.849 nan 8.360 nan 0.000 0.491 19 T N -0.808 113.770 114.554 0.040 0.000 3.023 19 T HA 0.005 4.355 4.350 0.000 0.000 0.266 19 T C 2.068 176.781 174.700 0.022 0.000 1.093 19 T CA 0.840 62.970 62.100 0.049 0.000 1.129 19 T CB -0.030 68.848 68.868 0.016 0.000 0.899 19 T HN -0.017 nan 8.240 nan 0.000 0.491 20 S N 2.364 118.063 115.700 -0.001 0.000 2.368 20 S HA -0.122 4.348 4.470 0.000 0.000 0.225 20 S C 2.524 177.078 174.600 -0.078 0.000 1.030 20 S CA 1.475 59.650 58.200 -0.043 0.000 0.999 20 S CB -0.404 62.786 63.200 -0.018 0.000 0.844 20 S HN 0.796 nan 8.310 nan 0.000 0.459 21 S N 0.840 116.515 115.700 -0.042 0.000 2.425 21 S HA 0.084 4.554 4.470 0.000 0.000 0.225 21 S C 1.601 175.994 174.600 -0.346 0.000 1.024 21 S CA 0.187 58.277 58.200 -0.184 0.000 0.951 21 S CB -0.605 62.567 63.200 -0.047 0.000 0.796 21 S HN 0.418 nan 8.310 nan 0.000 0.498 22 F N 3.339 123.121 119.950 -0.281 0.000 2.186 22 F HA 0.202 4.729 4.527 0.000 0.000 0.299 22 F C 2.486 178.109 175.800 -0.295 0.000 1.090 22 F CA 0.363 58.187 58.000 -0.295 0.000 1.307 22 F CB -0.994 37.887 39.000 -0.198 0.000 1.019 22 F HN 0.265 nan 8.300 nan 0.000 0.489 23 A N 0.135 122.763 122.820 -0.321 0.000 1.903 23 A HA -0.223 4.097 4.320 0.000 0.000 0.219 23 A C 2.346 179.655 177.584 -0.458 0.000 1.191 23 A CA 2.537 54.358 52.037 -0.361 0.000 0.638 23 A CB -1.498 17.381 19.000 -0.201 0.000 0.823 23 A HN 0.266 nan 8.150 nan 0.000 0.451 24 V N 0.403 120.016 119.914 -0.502 0.000 2.343 24 V HA -0.249 3.872 4.120 0.000 0.000 0.247 24 V C 2.388 177.937 176.094 -0.909 0.000 1.051 24 V CA 1.779 63.663 62.300 -0.695 0.000 1.036 24 V CB -0.661 30.675 31.823 -0.813 0.000 0.654 24 V HN 0.539 nan 8.190 nan 0.000 0.451 25 I N -0.055 120.016 120.570 -0.830 0.000 2.439 25 I HA -0.141 4.029 4.170 0.000 0.000 0.251 25 I C 2.481 178.336 176.117 -0.437 0.000 1.139 25 I CA 1.348 62.266 61.300 -0.637 0.000 1.438 25 I CB -0.943 36.729 38.000 -0.547 0.000 1.085 25 I HN 0.492 nan 8.210 nan 0.000 0.427 26 E N 0.543 120.382 120.200 -0.601 0.000 2.072 26 E HA -0.260 4.090 4.350 0.000 0.000 0.191 26 E C 1.975 178.446 176.600 -0.216 0.000 0.985 26 E CA 1.077 57.213 56.400 -0.439 0.000 0.801 26 E CB -0.008 29.373 29.700 -0.531 0.000 0.750 26 E HN 0.326 nan 8.360 nan 0.000 0.452 27 E N 0.579 120.654 120.200 -0.208 0.000 2.072 27 E HA -0.184 4.166 4.350 0.000 0.000 0.191 27 E C 1.563 178.236 176.600 0.122 0.000 0.985 27 E CA 1.185 57.553 56.400 -0.055 0.000 0.801 27 E CB -0.263 29.398 29.700 -0.064 0.000 0.750 27 E HN 0.257 nan 8.360 nan 0.000 0.452 28 W N 0.664 121.880 121.300 -0.140 0.000 2.363 28 W HA 0.051 4.711 4.660 0.000 0.000 0.296 28 W C 2.439 178.908 176.519 -0.082 0.000 1.212 28 W CA 1.303 58.585 57.345 -0.105 0.000 1.260 28 W CB -1.256 28.138 29.460 -0.110 0.000 1.131 28 W HN 0.271 nan 8.180 nan 0.000 0.530 29 A N -0.490 122.406 122.820 0.127 0.000 1.968 29 A HA 0.197 4.517 4.320 0.000 0.000 0.217 29 A C 2.064 179.667 177.584 0.031 0.000 1.169 29 A CA 2.132 54.205 52.037 0.061 0.000 0.638 29 A CB -0.745 18.272 19.000 0.028 0.000 0.812 29 A HN 0.102 nan 8.150 nan 0.000 0.446 30 A N -0.893 121.938 122.820 0.018 0.000 2.179 30 A HA 0.446 4.766 4.320 0.000 0.000 0.224 30 A C 2.321 179.912 177.584 0.012 0.000 1.759 30 A CA 1.088 53.129 52.037 0.006 0.000 0.688 30 A CB -1.350 17.642 19.000 -0.014 0.000 1.342 30 A HN 0.601 nan 8.150 nan 0.000 0.543 31 G N -0.917 107.891 108.800 0.014 0.000 2.421 31 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 31 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 31 G C 1.509 176.418 174.900 0.014 0.000 1.171 31 G CA 1.844 46.952 45.100 0.014 0.000 0.775 31 G HN 0.445 nan 8.290 nan 0.000 0.543 32 T N 1.317 115.891 114.554 0.033 0.000 2.777 32 T HA -0.008 4.343 4.350 0.000 0.000 0.266 32 T C 2.409 177.078 174.700 -0.051 0.000 1.040 32 T CA 0.778 62.869 62.100 -0.016 0.000 1.141 32 T CB -0.195 68.640 68.868 -0.056 0.000 0.868 32 T HN 0.111 nan 8.240 nan 0.000 0.444 33 L N 0.545 121.747 121.223 -0.035 0.000 2.201 33 L HA -0.071 4.269 4.340 0.000 0.000 0.212 33 L C 2.825 179.682 176.870 -0.022 0.000 1.105 33 L CA 1.143 55.959 54.840 -0.040 0.000 0.775 33 L CB -0.344 41.703 42.059 -0.020 0.000 0.913 33 L HN 0.302 nan 8.230 nan 0.000 0.440 34 Q N -0.308 119.486 119.800 -0.011 0.000 2.123 34 Q HA -0.224 4.116 4.340 0.000 0.000 0.196 34 Q C 2.067 178.065 176.000 -0.003 0.000 0.958 34 Q CA 1.173 56.973 55.803 -0.005 0.000 0.841 34 Q CB 0.208 28.946 28.738 -0.001 0.000 0.915 34 Q HN 0.276 nan 8.270 nan 0.000 0.455 35 E N 0.803 121.000 120.200 -0.005 0.000 2.118 35 E HA -0.186 4.164 4.350 0.000 0.000 0.195 35 E C 1.615 178.218 176.600 0.005 0.000 0.992 35 E CA 1.343 57.743 56.400 -0.001 0.000 0.804 35 E CB -0.293 29.404 29.700 -0.005 0.000 0.741 35 E HN 0.446 nan 8.360 nan 0.000 0.458 36 I N 0.533 121.100 120.570 -0.006 0.000 2.179 36 I HA -0.240 3.930 4.170 0.000 0.000 0.242 36 I C 2.630 178.755 176.117 0.014 0.000 1.088 36 I CA 1.693 62.999 61.300 0.010 0.000 1.357 36 I CB -0.335 37.655 38.000 -0.017 0.000 1.051 36 I HN 0.261 nan 8.210 nan 0.000 0.409 37 E N 0.852 121.052 120.200 0.000 0.000 2.153 37 E HA -0.184 4.166 4.350 0.000 0.000 0.194 37 E C 2.251 178.852 176.600 0.003 0.000 0.988 37 E CA 1.184 57.583 56.400 -0.001 0.000 0.811 37 E CB -0.144 29.553 29.700 -0.004 0.000 0.746 37 E HN 0.541 nan 8.360 nan 0.000 0.466 38 G N 1.195 109.999 108.800 0.007 0.000 2.402 38 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 38 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 38 G C 1.570 176.479 174.900 0.015 0.000 1.162 38 G CA 0.672 45.778 45.100 0.010 0.000 0.777 38 G HN 0.222 nan 8.290 nan 0.000 0.539 39 I N 1.450 122.035 120.570 0.026 0.000 2.226 39 I HA -0.194 3.976 4.170 0.000 0.000 0.245 39 I C 3.275 179.396 176.117 0.007 0.000 1.100 39 I CA 0.955 62.278 61.300 0.037 0.000 1.374 39 I CB -0.162 37.895 38.000 0.095 0.000 1.057 39 I HN 0.243 nan 8.210 nan 0.000 0.413 40 A N 0.814 123.632 122.820 -0.003 0.000 1.940 40 A HA -0.239 4.081 4.320 0.000 0.000 0.219 40 A C 2.290 179.859 177.584 -0.024 0.000 1.176 40 A CA 1.797 53.817 52.037 -0.028 0.000 0.631 40 A CB -0.402 18.583 19.000 -0.025 0.000 0.814 40 A HN 0.348 nan 8.150 nan 0.000 0.446 41 K N -0.371 120.023 120.400 -0.009 0.000 2.076 41 K HA 0.129 4.449 4.320 0.000 0.000 0.204 41 K C 2.323 178.924 176.600 0.002 0.000 1.051 41 K CA 0.899 57.184 56.287 -0.004 0.000 0.949 41 K CB -0.304 32.196 32.500 0.001 0.000 0.726 41 K HN 0.401 nan 8.250 nan 0.000 0.443 42 A N 1.696 124.518 122.820 0.004 0.000 1.883 42 A HA -0.187 4.133 4.320 0.000 0.000 0.217 42 A C 2.403 179.991 177.584 0.007 0.000 1.186 42 A CA 2.107 54.149 52.037 0.009 0.000 0.624 42 A CB -0.898 18.109 19.000 0.012 0.000 0.822 42 A HN 0.332 nan 8.150 nan 0.000 0.444 43 A N -0.507 122.308 122.820 -0.008 0.000 1.930 43 A HA 0.223 4.544 4.320 0.000 0.000 0.217 43 A C 2.448 180.036 177.584 0.006 0.000 1.175 43 A CA 1.934 53.961 52.037 -0.016 0.000 0.627 43 A CB -0.850 18.113 19.000 -0.063 0.000 0.815 43 A HN 1.055 nan 8.150 nan 0.000 0.443 44 A N -0.781 122.038 122.820 -0.003 0.000 1.968 44 A HA -0.096 4.224 4.320 0.000 0.000 0.217 44 A C 2.027 179.650 177.584 0.065 0.000 1.169 44 A CA 1.468 53.514 52.037 0.016 0.000 0.638 44 A CB -0.375 18.619 19.000 -0.010 0.000 0.812 44 A HN 0.565 nan 8.150 nan 0.000 0.446 45 E N -0.017 120.208 120.200 0.042 0.000 2.072 45 E HA -0.114 4.236 4.350 0.000 0.000 0.191 45 E C 2.175 178.806 176.600 0.052 0.000 0.985 45 E CA 0.968 57.393 56.400 0.041 0.000 0.801 45 E CB -0.151 29.564 29.700 0.025 0.000 0.750 45 E HN 0.527 nan 8.360 nan 0.000 0.452 46 A N 0.627 123.480 122.820 0.054 0.000 2.015 46 A HA -0.185 4.135 4.320 0.000 0.000 0.219 46 A C 2.030 179.662 177.584 0.080 0.000 1.163 46 A CA 1.264 53.334 52.037 0.055 0.000 0.646 46 A CB -0.742 18.283 19.000 0.040 0.000 0.806 46 A HN 0.398 nan 8.150 nan 0.000 0.448 47 H N -0.205 118.865 119.070 0.001 0.000 2.353 47 H HA -0.119 4.437 4.556 0.000 0.000 0.300 47 H C 2.279 177.612 175.328 0.008 0.000 1.090 47 H CA 1.634 57.682 56.048 0.001 0.000 1.327 47 H CB -0.216 29.538 29.762 -0.014 0.000 1.383 47 H HN 0.445 nan 8.280 nan 0.000 0.508 48 G N 0.438 109.270 108.800 0.053 0.000 2.421 48 G HA2 -0.218 3.743 3.960 0.000 0.000 0.216 48 G HA3 -0.218 3.743 3.960 0.000 0.000 0.216 48 G C 1.945 176.830 174.900 -0.024 0.000 1.171 48 G CA 1.029 46.132 45.100 0.005 0.000 0.775 48 G HN 0.327 nan 8.290 nan 0.000 0.543 49 V N 1.240 121.155 119.914 0.002 0.000 2.250 49 V HA -0.248 3.872 4.120 0.000 0.000 0.250 49 V C 2.828 178.929 176.094 0.011 0.000 1.060 49 V CA 2.054 64.361 62.300 0.013 0.000 1.030 49 V CB -0.401 31.439 31.823 0.028 0.000 0.643 49 V HN 0.426 nan 8.190 nan 0.000 0.445 50 I N -0.640 119.924 120.570 -0.009 0.000 2.315 50 I HA -0.208 3.962 4.170 0.000 0.000 0.248 50 I C 2.680 178.747 176.117 -0.084 0.000 1.117 50 I CA 1.486 62.787 61.300 0.001 0.000 1.404 50 I CB -0.463 37.523 38.000 -0.024 0.000 1.071 50 I HN 0.232 nan 8.210 nan 0.000 0.419 51 R N 1.253 121.644 120.500 -0.182 0.000 2.127 51 R HA -0.187 4.153 4.340 0.000 0.000 0.238 51 R C 1.704 177.963 176.300 -0.069 0.000 1.134 51 R CA 1.774 57.772 56.100 -0.171 0.000 0.975 51 R CB -0.133 30.044 30.300 -0.205 0.000 0.865 51 R HN 0.346 nan 8.270 nan 0.000 0.447 52 N N 0.056 118.736 118.700 -0.032 0.000 2.416 52 N HA -0.012 4.728 4.740 0.000 0.000 0.177 52 N C -0.121 175.408 175.510 0.033 0.000 1.036 52 N CA 0.557 53.607 53.050 0.000 0.000 0.901 52 N CB 0.232 38.722 38.487 0.004 0.000 0.976 52 N HN 0.027 nan 8.380 nan 0.000 0.444 53 S N 0.289 116.033 115.700 0.074 0.000 2.548 53 S HA 0.236 4.706 4.470 0.000 0.000 0.277 53 S C 0.270 174.980 174.600 0.184 0.000 1.315 53 S CA -0.262 58.025 58.200 0.145 0.000 1.050 53 S CB 1.051 64.411 63.200 0.267 0.000 0.918 53 S HN 0.092 nan 8.310 nan 0.000 0.497 54 T N 3.250 117.895 114.554 0.152 0.000 2.837 54 T HA 0.383 4.733 4.350 0.000 0.000 0.285 54 T C -0.895 173.952 174.700 0.245 0.000 0.984 54 T CA -0.139 62.059 62.100 0.163 0.000 1.049 54 T CB 0.216 69.134 68.868 0.083 0.000 0.947 54 T HN 0.407 nan 8.240 nan 0.000 0.472 55 Y N 1.007 121.306 120.300 -0.002 0.000 2.360 55 Y HA 0.645 5.195 4.550 -0.001 0.000 0.337 55 Y C 0.690 176.590 175.900 0.000 0.000 1.039 55 Y CA -0.682 57.419 58.100 0.001 0.000 1.109 55 Y CB 1.863 40.325 38.460 0.004 0.000 1.201 55 Y HN 0.866 nan 8.280 nan 0.000 0.458 56 G N 2.067 110.893 108.800 0.043 0.000 2.733 56 G HA2 0.316 4.277 3.960 0.000 0.000 0.288 56 G HA3 0.316 4.277 3.960 0.000 0.000 0.288 56 G C 0.213 175.112 174.900 -0.003 0.000 1.373 56 G CA -0.891 44.225 45.100 0.027 0.000 0.895 56 G HN 0.602 nan 8.290 nan 0.000 0.479 57 R N -0.444 120.058 120.500 0.003 0.000 2.185 57 R HA -0.227 4.113 4.340 0.000 0.000 0.247 57 R C 2.824 179.105 176.300 -0.030 0.000 1.159 57 R CA 1.718 57.815 56.100 -0.005 0.000 0.988 57 R CB -0.392 29.906 30.300 -0.003 0.000 0.871 57 R HN 0.585 nan 8.270 nan 0.000 0.458 58 A N 0.815 123.607 122.820 -0.046 0.000 1.915 58 A HA -0.303 4.017 4.320 0.000 0.000 0.220 58 A C 1.999 179.523 177.584 -0.100 0.000 1.198 58 A CA 1.852 53.849 52.037 -0.068 0.000 0.647 58 A CB -0.451 18.504 19.000 -0.076 0.000 0.825 58 A HN 0.289 nan 8.150 nan 0.000 0.456 59 Q N -1.021 118.686 119.800 -0.156 0.000 2.297 59 Q HA 0.226 4.566 4.340 0.000 0.000 0.204 59 Q C 1.994 177.933 176.000 -0.101 0.000 0.962 59 Q CA 1.202 56.866 55.803 -0.231 0.000 0.879 59 Q CB -0.455 27.939 28.738 -0.574 0.000 0.947 59 Q HN 0.670 nan 8.270 nan 0.000 0.462 60 A N 0.100 122.895 122.820 -0.042 0.000 2.238 60 A HA -0.033 4.287 4.320 0.000 0.000 0.208 60 A C 1.106 178.675 177.584 -0.025 0.000 1.177 60 A CA 0.482 52.511 52.037 -0.012 0.000 0.804 60 A CB -0.018 18.985 19.000 0.005 0.000 0.823 60 A HN 0.267 nan 8.150 nan 0.000 0.482 61 E N -0.677 119.502 120.200 -0.036 0.000 2.481 61 E HA 0.121 4.472 4.350 0.000 0.000 0.198 61 E C -0.283 176.298 176.600 -0.031 0.000 1.027 61 E CA 0.011 56.392 56.400 -0.031 0.000 0.900 61 E CB 0.443 30.125 29.700 -0.031 0.000 0.993 61 E HN 0.076 nan 8.360 nan 0.000 0.482 62 K N 0.680 121.059 120.400 -0.035 0.000 2.565 62 K HA 0.292 4.612 4.320 0.000 0.000 0.251 62 K C -1.329 175.263 176.600 -0.013 0.000 0.956 62 K CA -0.422 55.849 56.287 -0.026 0.000 0.809 62 K CB 2.106 34.585 32.500 -0.035 0.000 1.267 62 K HN -0.177 nan 8.250 nan 0.000 0.438 63 S N 4.277 119.979 115.700 0.003 0.000 2.474 63 S HA 0.311 4.781 4.470 0.000 0.000 0.276 63 S C -2.380 172.256 174.600 0.061 0.000 1.227 63 S CA -1.012 57.209 58.200 0.035 0.000 1.050 63 S CB 0.558 63.777 63.200 0.031 0.000 0.939 63 S HN 0.251 nan 8.310 nan 0.000 0.490 64 P HA 0.150 nan 4.420 nan 0.000 0.264 64 P C 0.261 177.602 177.300 0.068 0.000 1.229 64 P CA -0.022 63.124 63.100 0.078 0.000 0.780 64 P CB 0.385 32.154 31.700 0.115 0.000 0.808 65 E N 2.079 122.304 120.200 0.041 0.000 2.418 65 E HA -0.188 4.162 4.350 0.000 0.000 0.197 65 E C 1.627 178.243 176.600 0.026 0.000 1.026 65 E CA 0.609 57.029 56.400 0.034 0.000 0.862 65 E CB 0.083 29.797 29.700 0.023 0.000 0.799 65 E HN 0.476 nan 8.360 nan 0.000 0.518 66 Q N -0.167 119.647 119.800 0.025 0.000 2.083 66 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 66 Q C 2.000 178.001 176.000 0.002 0.000 0.969 66 Q CA 0.904 56.718 55.803 0.017 0.000 0.838 66 Q CB 0.172 28.923 28.738 0.022 0.000 0.900 66 Q HN 0.361 nan 8.270 nan 0.000 0.436 67 L N 0.078 121.296 121.223 -0.009 0.000 2.044 67 L HA -0.158 4.182 4.340 0.000 0.000 0.205 67 L C 2.431 179.230 176.870 -0.118 0.000 1.075 67 L CA 0.694 55.481 54.840 -0.088 0.000 0.747 67 L CB -0.655 41.307 42.059 -0.162 0.000 0.903 67 L HN 0.268 nan 8.230 nan 0.000 0.435 68 L N 0.399 121.594 121.223 -0.047 0.000 2.137 68 L HA -0.203 4.137 4.340 0.000 0.000 0.213 68 L C 2.604 179.478 176.870 0.006 0.000 1.085 68 L CA 1.636 56.476 54.840 0.000 0.000 0.760 68 L CB -0.885 41.208 42.059 0.056 0.000 0.893 68 L HN 0.312 nan 8.230 nan 0.000 0.434 69 G N -1.140 107.664 108.800 0.007 0.000 2.434 69 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 69 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 69 G C 1.568 176.480 174.900 0.020 0.000 1.202 69 G CA 0.805 45.915 45.100 0.017 0.000 0.788 69 G HN 0.178 nan 8.290 nan 0.000 0.539 70 V N 1.157 121.075 119.914 0.006 0.000 2.252 70 V HA -0.213 3.907 4.120 0.000 0.000 0.249 70 V C 2.978 179.098 176.094 0.043 0.000 1.056 70 V CA 1.884 64.192 62.300 0.014 0.000 1.022 70 V CB -0.627 31.188 31.823 -0.013 0.000 0.641 70 V HN 0.344 nan 8.190 nan 0.000 0.445 71 L N -0.544 120.686 121.223 0.011 0.000 2.042 71 L HA -0.272 4.068 4.340 0.000 0.000 0.210 71 L C 2.657 179.599 176.870 0.121 0.000 1.076 71 L CA 2.057 56.933 54.840 0.060 0.000 0.749 71 L CB -0.580 41.467 42.059 -0.019 0.000 0.893 71 L HN 0.376 nan 8.230 nan 0.000 0.432 72 Q N 0.191 120.038 119.800 0.078 0.000 2.119 72 Q HA -0.216 4.124 4.340 0.000 0.000 0.201 72 Q C 2.230 178.277 176.000 0.079 0.000 0.972 72 Q CA 1.473 57.322 55.803 0.077 0.000 0.847 72 Q CB -0.111 28.660 28.738 0.056 0.000 0.903 72 Q HN 0.232 nan 8.270 nan 0.000 0.433 73 R N -1.291 119.258 120.500 0.082 0.000 2.081 73 R HA -0.196 4.144 4.340 0.000 0.000 0.235 73 R C 2.041 178.399 176.300 0.096 0.000 1.131 73 R CA 1.558 57.703 56.100 0.076 0.000 0.960 73 R CB -0.416 29.925 30.300 0.069 0.000 0.856 73 R HN 0.440 nan 8.270 nan 0.000 0.436 74 Y N 1.079 121.384 120.300 0.008 0.000 2.220 74 Y HA -0.201 4.349 4.550 0.000 0.000 0.291 74 Y C 2.367 178.274 175.900 0.012 0.000 1.129 74 Y CA 2.002 60.103 58.100 0.002 0.000 1.161 74 Y CB -0.360 38.099 38.460 -0.002 0.000 0.997 74 Y HN 0.154 nan 8.280 nan 0.000 0.522 75 Q N 0.022 119.813 119.800 -0.015 0.000 2.135 75 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 75 Q C 1.467 177.426 176.000 -0.068 0.000 0.981 75 Q CA 2.110 57.862 55.803 -0.086 0.000 0.856 75 Q CB -0.146 28.619 28.738 0.045 0.000 0.902 75 Q HN 0.476 nan 8.270 nan 0.000 0.425 76 D N 0.269 120.665 120.400 -0.008 0.000 2.117 76 D HA -0.146 4.494 4.640 0.000 0.000 0.198 76 D C 1.851 178.145 176.300 -0.009 0.000 0.982 76 D CA 0.725 54.750 54.000 0.042 0.000 0.828 76 D CB -0.186 40.640 40.800 0.044 0.000 0.967 76 D HN 0.244 nan 8.370 nan 0.000 0.464 77 L N 0.649 121.822 121.223 -0.084 0.000 1.976 77 L HA -0.184 4.156 4.340 0.000 0.000 0.209 77 L C 2.256 179.029 176.870 -0.161 0.000 1.071 77 L CA 1.667 56.434 54.840 -0.122 0.000 0.746 77 L CB -0.598 41.377 42.059 -0.140 0.000 0.890 77 L HN 0.051 nan 8.230 nan 0.000 0.432 78 C N -0.435 118.684 119.300 -0.302 0.000 2.398 78 C HA -0.261 4.199 4.460 0.000 0.000 0.279 78 C C 2.690 177.666 174.990 -0.023 0.000 1.250 78 C CA 1.301 60.170 59.018 -0.249 0.000 1.786 78 C CB -1.851 25.644 27.740 -0.409 0.000 2.018 78 C HN 0.716 nan 8.230 nan 0.000 0.494 79 H N 0.951 119.964 119.070 -0.096 0.000 2.357 79 H HA -0.103 4.453 4.556 0.000 0.000 0.301 79 H C 1.904 177.267 175.328 0.058 0.000 1.082 79 H CA 1.444 57.484 56.048 -0.014 0.000 1.342 79 H CB -0.056 29.697 29.762 -0.016 0.000 1.389 79 H HN 0.478 nan 8.280 nan 0.000 0.511 80 N N 0.524 119.178 118.700 -0.076 0.000 2.216 80 N HA -0.105 4.635 4.740 0.000 0.000 0.183 80 N C 2.109 177.659 175.510 0.065 0.000 1.017 80 N CA 0.923 53.912 53.050 -0.101 0.000 0.861 80 N CB -0.176 38.259 38.487 -0.087 0.000 0.986 80 N HN 0.201 nan 8.380 nan 0.000 0.428 81 V N 0.946 120.895 119.914 0.057 0.000 2.358 81 V HA -0.222 3.898 4.120 0.000 0.000 0.246 81 V C 2.073 178.275 176.094 0.180 0.000 1.047 81 V CA 1.224 63.572 62.300 0.079 0.000 1.035 81 V CB -0.717 31.001 31.823 -0.174 0.000 0.658 81 V HN 0.220 nan 8.190 nan 0.000 0.452 82 Y N 0.238 120.565 120.300 0.045 0.000 2.097 82 Y HA -0.324 4.227 4.550 0.000 0.000 0.282 82 Y C 2.642 178.609 175.900 0.112 0.000 1.152 82 Y CA 2.242 60.389 58.100 0.078 0.000 1.136 82 Y CB -0.550 37.953 38.460 0.072 0.000 0.975 82 Y HN 0.223 nan 8.280 nan 0.000 0.498 83 C N 0.311 119.796 119.300 0.309 0.000 2.422 83 C HA -0.191 4.269 4.460 0.000 0.000 0.279 83 C C 2.576 177.620 174.990 0.090 0.000 1.305 83 C CA 1.466 60.602 59.018 0.197 0.000 1.757 83 C CB -1.093 26.734 27.740 0.146 0.000 1.962 83 C HN 0.655 nan 8.230 nan 0.000 0.499 84 Q N 0.302 120.175 119.800 0.123 0.000 2.089 84 Q HA 0.010 4.350 4.340 0.000 0.000 0.195 84 Q C 2.572 178.587 176.000 0.025 0.000 0.963 84 Q CA 1.314 57.163 55.803 0.077 0.000 0.834 84 Q CB -0.365 28.487 28.738 0.190 0.000 0.906 84 Q HN 0.660 nan 8.270 nan 0.000 0.452 85 A N 1.566 124.509 122.820 0.205 0.000 1.927 85 A HA -0.273 4.047 4.320 0.000 0.000 0.220 85 A C 1.928 179.481 177.584 -0.051 0.000 1.185 85 A CA 1.687 53.804 52.037 0.133 0.000 0.639 85 A CB -0.471 18.604 19.000 0.125 0.000 0.820 85 A HN 0.244 nan 8.150 nan 0.000 0.451 86 E N -0.863 119.267 120.200 -0.117 0.000 2.204 86 E HA -0.098 4.252 4.350 0.000 0.000 0.194 86 E C 2.107 178.660 176.600 -0.077 0.000 0.989 86 E CA 1.382 57.702 56.400 -0.132 0.000 0.824 86 E CB -0.544 29.066 29.700 -0.151 0.000 0.756 86 E HN 0.630 nan 8.360 nan 0.000 0.477 87 T N 1.630 116.163 114.554 -0.035 0.000 2.708 87 T HA -0.086 4.264 4.350 0.000 0.000 0.266 87 T C 2.079 176.765 174.700 -0.023 0.000 1.037 87 T CA 0.854 62.966 62.100 0.020 0.000 1.146 87 T CB -0.138 68.756 68.868 0.044 0.000 0.865 87 T HN 0.127 nan 8.240 nan 0.000 0.435 88 I N 0.748 121.263 120.570 -0.091 0.000 2.179 88 I HA -0.189 3.981 4.170 0.000 0.000 0.242 88 I C 2.851 178.960 176.117 -0.013 0.000 1.088 88 I CA 1.341 62.593 61.300 -0.080 0.000 1.357 88 I CB -0.496 37.406 38.000 -0.163 0.000 1.051 88 I HN 0.156 nan 8.210 nan 0.000 0.409 89 R N 0.791 121.272 120.500 -0.033 0.000 2.091 89 R HA -0.185 4.155 4.340 0.000 0.000 0.238 89 R C 2.238 178.507 176.300 -0.052 0.000 1.136 89 R CA 2.240 58.324 56.100 -0.027 0.000 0.959 89 R CB -0.385 29.887 30.300 -0.047 0.000 0.856 89 R HN 0.292 nan 8.270 nan 0.000 0.437 90 T N 0.587 115.075 114.554 -0.111 0.000 2.708 90 T HA -0.100 4.250 4.350 0.000 0.000 0.266 90 T C 1.871 176.499 174.700 -0.120 0.000 1.037 90 T CA 1.465 63.443 62.100 -0.203 0.000 1.146 90 T CB -0.184 68.388 68.868 -0.493 0.000 0.865 90 T HN 0.054 nan 8.240 nan 0.000 0.435 91 V N 1.342 121.239 119.914 -0.027 0.000 2.282 91 V HA -0.189 3.931 4.120 0.000 0.000 0.249 91 V C 2.339 178.467 176.094 0.057 0.000 1.057 91 V CA 1.679 64.020 62.300 0.068 0.000 1.032 91 V CB -0.586 31.316 31.823 0.131 0.000 0.645 91 V HN 0.485 nan 8.190 nan 0.000 0.447 92 I N 0.173 120.773 120.570 0.050 0.000 2.163 92 I HA -0.181 3.989 4.170 0.000 0.000 0.240 92 I C 2.654 178.771 176.117 0.001 0.000 1.081 92 I CA 1.457 62.777 61.300 0.033 0.000 1.353 92 I CB -0.661 37.362 38.000 0.037 0.000 1.054 92 I HN 0.260 nan 8.210 nan 0.000 0.407 93 A N 1.421 124.235 122.820 -0.010 0.000 1.972 93 A HA -0.166 4.155 4.320 0.000 0.000 0.219 93 A C 2.237 179.815 177.584 -0.011 0.000 1.169 93 A CA 1.710 53.741 52.037 -0.011 0.000 0.635 93 A CB -0.980 18.011 19.000 -0.016 0.000 0.810 93 A HN 0.639 nan 8.150 nan 0.000 0.446 94 I N -4.490 116.070 120.570 -0.017 0.000 3.564 94 I HA 0.102 4.272 4.170 0.000 0.000 0.294 94 I C 1.328 177.453 176.117 0.012 0.000 1.289 94 I CA 0.627 61.925 61.300 -0.004 0.000 1.325 94 I CB -0.110 37.886 38.000 -0.008 0.000 1.039 94 I HN 0.116 nan 8.210 nan 0.000 0.474 95 R N 0.797 121.302 120.500 0.008 0.000 2.508 95 R HA 0.451 4.791 4.340 0.000 0.000 0.300 95 R C 0.195 176.487 176.300 -0.013 0.000 0.970 95 R CA -0.345 55.761 56.100 0.009 0.000 1.102 95 R CB 0.682 30.993 30.300 0.018 0.000 1.246 95 R HN 0.299 nan 8.270 nan 0.000 0.539 96 I N 4.728 125.285 120.570 -0.022 0.000 2.578 96 I HA 0.023 4.193 4.170 0.000 0.000 0.286 96 I C -1.512 174.603 176.117 -0.003 0.000 1.126 96 I CA -1.300 59.976 61.300 -0.039 0.000 1.380 96 I CB 0.363 38.346 38.000 -0.029 0.000 1.408 96 I HN -0.089 nan 8.210 nan 0.000 0.532 97 P HA 0.091 nan 4.420 nan 0.000 0.289 97 P C -0.332 176.989 177.300 0.035 0.000 1.299 97 P CA -0.632 62.477 63.100 0.016 0.000 0.766 97 P CB 0.449 32.153 31.700 0.007 0.000 1.226 98 E N -0.339 119.887 120.200 0.044 0.000 2.653 98 E HA -0.179 4.171 4.350 0.000 0.000 0.264 98 E C -0.257 176.387 176.600 0.073 0.000 0.949 98 E CA 0.287 56.724 56.400 0.062 0.000 0.953 98 E CB -0.070 29.660 29.700 0.049 0.000 0.925 98 E HN 0.393 nan 8.360 nan 0.000 0.475 99 H N 3.838 122.923 119.070 0.025 0.000 2.848 99 H HA 0.209 4.765 4.556 0.000 0.000 0.317 99 H C -0.675 174.667 175.328 0.023 0.000 1.046 99 H CA 0.489 56.555 56.048 0.029 0.000 1.470 99 H CB 0.422 30.203 29.762 0.031 0.000 1.483 99 H HN 0.339 nan 8.280 nan 0.000 0.548 100 K N 3.037 123.253 120.400 -0.306 0.000 2.509 100 K HA 0.165 4.485 4.320 0.000 0.000 0.266 100 K C -0.356 176.127 176.600 -0.196 0.000 0.987 100 K CA -0.974 55.236 56.287 -0.128 0.000 0.868 100 K CB 1.665 34.123 32.500 -0.069 0.000 1.421 100 K HN 0.544 nan 8.250 nan 0.000 0.444 101 E N 1.996 122.156 120.200 -0.067 0.000 2.370 101 E HA 0.042 4.392 4.350 0.000 0.000 0.194 101 E C -0.515 176.061 176.600 -0.040 0.000 1.057 101 E CA 0.207 56.579 56.400 -0.047 0.000 1.011 101 E CB 0.094 29.797 29.700 0.005 0.000 1.132 101 E HN 0.602 nan 8.360 nan 0.000 0.450 102 E N -1.329 118.839 120.200 -0.053 0.000 2.447 102 E HA 0.262 4.612 4.350 0.000 0.000 0.279 102 E C -0.657 175.917 176.600 -0.044 0.000 1.053 102 E CA -0.783 55.596 56.400 -0.035 0.000 0.840 102 E CB 0.564 30.254 29.700 -0.018 0.000 1.409 102 E HN -0.228 nan 8.360 nan 0.000 0.461 103 D N -0.203 120.176 120.400 -0.035 0.000 2.860 103 D HA -0.162 4.479 4.640 0.000 0.000 0.229 103 D C -0.381 175.885 176.300 -0.057 0.000 1.169 103 D CA 0.875 54.849 54.000 -0.044 0.000 0.737 103 D CB -1.174 39.602 40.800 -0.040 0.000 1.080 103 D HN 0.502 nan 8.370 nan 0.000 0.424 104 N N -0.023 118.644 118.700 -0.054 0.000 2.295 104 N HA 0.105 4.845 4.740 0.000 0.000 0.221 104 N C 1.849 177.333 175.510 -0.044 0.000 1.129 104 N CA -0.182 52.835 53.050 -0.055 0.000 0.836 104 N CB 0.088 38.544 38.487 -0.053 0.000 1.040 104 N HN 0.430 nan 8.380 nan 0.000 0.494 105 L N -0.228 120.966 121.223 -0.048 0.000 2.079 105 L HA -0.102 4.239 4.340 0.000 0.000 0.210 105 L C 2.316 179.150 176.870 -0.059 0.000 1.081 105 L CA 1.448 56.260 54.840 -0.047 0.000 0.752 105 L CB -0.467 41.561 42.059 -0.051 0.000 0.896 105 L HN 0.228 nan 8.230 nan 0.000 0.433 106 G N -0.875 107.879 108.800 -0.077 0.000 2.395 106 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 106 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 106 G C 1.576 176.418 174.900 -0.097 0.000 1.177 106 G CA 0.500 45.544 45.100 -0.093 0.000 0.794 106 G HN 0.141 nan 8.290 nan 0.000 0.532 107 V N 1.782 121.637 119.914 -0.099 0.000 2.453 107 V HA -0.210 3.910 4.120 0.000 0.000 0.252 107 V C 3.285 179.310 176.094 -0.115 0.000 1.068 107 V CA 2.046 64.262 62.300 -0.141 0.000 1.070 107 V CB -0.753 31.009 31.823 -0.102 0.000 0.664 107 V HN 0.468 nan 8.190 nan 0.000 0.461 108 A N -0.526 122.278 122.820 -0.027 0.000 1.930 108 A HA -0.120 4.200 4.320 0.000 0.000 0.217 108 A C 2.377 179.969 177.584 0.013 0.000 1.175 108 A CA 1.792 53.849 52.037 0.032 0.000 0.627 108 A CB -0.513 18.501 19.000 0.023 0.000 0.815 108 A HN 0.346 nan 8.150 nan 0.000 0.443 109 V N 0.037 119.933 119.914 -0.030 0.000 2.343 109 V HA -0.324 3.796 4.120 0.000 0.000 0.247 109 V C 2.645 178.720 176.094 -0.032 0.000 1.051 109 V CA 2.260 64.541 62.300 -0.032 0.000 1.036 109 V CB -0.923 30.863 31.823 -0.061 0.000 0.654 109 V HN 0.641 nan 8.190 nan 0.000 0.451 110 Q N -0.882 118.867 119.800 -0.084 0.000 2.002 110 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 110 Q C 2.345 178.303 176.000 -0.070 0.000 0.988 110 Q CA 1.917 57.653 55.803 -0.112 0.000 0.843 110 Q CB -0.327 28.283 28.738 -0.214 0.000 0.908 110 Q HN 0.676 nan 8.270 nan 0.000 0.420 111 H N -0.138 118.940 119.070 0.013 0.000 2.422 111 H HA -0.054 4.502 4.556 0.000 0.000 0.298 111 H C 1.991 177.332 175.328 0.022 0.000 1.098 111 H CA 1.338 57.397 56.048 0.019 0.000 1.315 111 H CB -0.268 29.503 29.762 0.017 0.000 1.382 111 H HN 0.348 nan 8.280 nan 0.000 0.523 112 A N 0.457 123.350 122.820 0.122 0.000 1.855 112 A HA -0.100 4.220 4.320 0.000 0.000 0.215 112 A C 2.837 180.467 177.584 0.077 0.000 1.191 112 A CA 1.702 53.789 52.037 0.083 0.000 0.613 112 A CB -0.810 18.223 19.000 0.055 0.000 0.829 112 A HN 0.224 nan 8.150 nan 0.000 0.442 113 V N 0.098 120.054 119.914 0.070 0.000 2.453 113 V HA -0.182 3.938 4.120 0.000 0.000 0.247 113 V C 2.512 178.660 176.094 0.091 0.000 1.048 113 V CA 1.573 63.924 62.300 0.084 0.000 1.049 113 V CB -0.679 31.199 31.823 0.092 0.000 0.672 113 V HN 0.534 nan 8.190 nan 0.000 0.457 114 L N 0.309 121.584 121.223 0.086 0.000 2.131 114 L HA -0.218 4.122 4.340 0.000 0.000 0.210 114 L C 2.576 179.495 176.870 0.082 0.000 1.092 114 L CA 2.033 56.924 54.840 0.085 0.000 0.759 114 L CB -0.563 41.556 42.059 0.100 0.000 0.903 114 L HN 0.406 nan 8.230 nan 0.000 0.435 115 K N 0.977 121.430 120.400 0.087 0.000 2.097 115 K HA -0.212 4.108 4.320 0.000 0.000 0.205 115 K C 2.085 178.722 176.600 0.062 0.000 1.050 115 K CA 1.447 57.776 56.287 0.070 0.000 0.938 115 K CB -0.153 32.387 32.500 0.067 0.000 0.718 115 K HN 0.286 nan 8.250 nan 0.000 0.442 116 I N 0.577 121.188 120.570 0.068 0.000 2.439 116 I HA -0.123 4.047 4.170 0.000 0.000 0.251 116 I C 1.779 177.935 176.117 0.066 0.000 1.139 116 I CA 0.830 62.169 61.300 0.065 0.000 1.438 116 I CB 0.123 38.167 38.000 0.073 0.000 1.085 116 I HN 0.214 nan 8.210 nan 0.000 0.427 117 I N 0.758 121.374 120.570 0.076 0.000 2.439 117 I HA -0.231 3.939 4.170 0.000 0.000 0.251 117 I C 1.774 177.913 176.117 0.037 0.000 1.139 117 I CA 0.961 62.302 61.300 0.068 0.000 1.438 117 I CB -0.593 37.449 38.000 0.071 0.000 1.085 117 I HN 0.222 nan 8.210 nan 0.000 0.427 118 D N 0.845 121.268 120.400 0.039 0.000 2.117 118 D HA -0.191 4.449 4.640 0.000 0.000 0.197 118 D C 2.129 178.453 176.300 0.040 0.000 0.987 118 D CA 1.024 55.046 54.000 0.036 0.000 0.829 118 D CB -0.183 40.643 40.800 0.043 0.000 0.961 118 D HN 0.256 nan 8.370 nan 0.000 0.460 119 E N 0.042 120.265 120.200 0.040 0.000 2.072 119 E HA -0.136 4.214 4.350 0.000 0.000 0.191 119 E C 2.101 178.716 176.600 0.024 0.000 0.985 119 E CA 0.276 56.698 56.400 0.037 0.000 0.801 119 E CB -0.170 29.552 29.700 0.037 0.000 0.750 119 E HN 0.164 nan 8.360 nan 0.000 0.452 120 L N 1.804 123.033 121.223 0.011 0.000 1.970 120 L HA -0.210 4.131 4.340 0.000 0.000 0.212 120 L C 1.972 178.846 176.870 0.007 0.000 1.071 120 L CA 1.995 56.824 54.840 -0.019 0.000 0.751 120 L CB -0.548 41.499 42.059 -0.020 0.000 0.889 120 L HN 0.056 nan 8.230 nan 0.000 0.432 121 E N -0.578 119.641 120.200 0.030 0.000 2.028 121 E HA -0.182 4.168 4.350 0.000 0.000 0.190 121 E C 2.290 178.974 176.600 0.140 0.000 0.984 121 E CA 1.656 58.114 56.400 0.096 0.000 0.800 121 E CB -0.206 29.500 29.700 0.009 0.000 0.758 121 E HN 0.538 nan 8.360 nan 0.000 0.448 122 I N 0.787 121.418 120.570 0.103 0.000 2.286 122 I HA -0.235 3.935 4.170 0.000 0.000 0.245 122 I C 2.322 178.480 176.117 0.068 0.000 1.104 122 I CA 1.185 62.542 61.300 0.096 0.000 1.397 122 I CB 0.025 38.073 38.000 0.080 0.000 1.072 122 I HN 0.002 nan 8.210 nan 0.000 0.417 123 K N -0.677 119.758 120.400 0.058 0.000 2.240 123 K HA 0.095 4.415 4.320 0.000 0.000 0.202 123 K C 2.103 178.741 176.600 0.064 0.000 1.053 123 K CA 0.905 57.227 56.287 0.059 0.000 0.973 123 K CB -0.027 32.511 32.500 0.064 0.000 0.924 123 K HN 0.131 nan 8.250 nan 0.000 0.477 124 T N 2.415 116.995 114.554 0.043 0.000 2.732 124 T HA -0.002 4.348 4.350 0.000 0.000 0.261 124 T C 1.816 176.533 174.700 0.028 0.000 1.040 124 T CA 1.006 63.120 62.100 0.023 0.000 1.145 124 T CB -0.069 68.735 68.868 -0.108 0.000 0.866 124 T HN 0.047 nan 8.240 nan 0.000 0.427 125 L N 0.616 121.843 121.223 0.007 0.000 2.554 125 L HA 0.242 4.582 4.340 0.000 0.000 0.226 125 L C 1.592 178.433 176.870 -0.048 0.000 1.137 125 L CA 0.048 54.878 54.840 -0.017 0.000 0.863 125 L CB -0.723 41.339 42.059 0.005 0.000 0.985 125 L HN 0.429 nan 8.230 nan 0.000 0.451 126 G N 1.074 109.868 108.800 -0.010 0.000 2.386 126 G HA2 -0.319 3.641 3.960 0.000 0.000 0.295 126 G HA3 -0.319 3.641 3.960 0.000 0.000 0.295 126 G C 0.875 175.697 174.900 -0.130 0.000 0.979 126 G CA 0.677 45.758 45.100 -0.031 0.000 1.193 126 G HN 0.543 nan 8.290 nan 0.000 0.508 127 S N -0.913 114.739 115.700 -0.080 0.000 2.535 127 S HA 0.465 4.936 4.470 0.000 0.000 0.214 127 S C 1.419 176.049 174.600 0.050 0.000 0.980 127 S CA 0.664 58.766 58.200 -0.163 0.000 0.907 127 S CB 0.765 63.903 63.200 -0.103 0.000 0.790 127 S HN 1.453 nan 8.310 nan 0.000 0.510 128 G N 0.687 109.549 108.800 0.103 0.000 2.537 128 G HA2 0.391 4.351 3.960 0.000 0.000 0.273 128 G HA3 0.391 4.351 3.960 0.000 0.000 0.273 128 G C 0.289 175.304 174.900 0.191 0.000 1.189 128 G CA -0.506 44.678 45.100 0.141 0.000 0.881 128 G HN 0.308 nan 8.290 nan 0.000 0.535 129 E N -0.229 120.052 120.200 0.135 0.000 2.017 129 E HA -0.077 4.273 4.350 0.000 0.000 0.193 129 E C 0.789 177.443 176.600 0.090 0.000 0.997 129 E CA 1.124 57.581 56.400 0.097 0.000 0.804 129 E CB 0.088 29.814 29.700 0.044 0.000 0.757 129 E HN 0.377 nan 8.360 nan 0.000 0.448 130 K N 0.666 121.109 120.400 0.071 0.000 2.376 130 K HA 0.169 4.489 4.320 0.000 0.000 0.257 130 K C -0.998 175.639 176.600 0.060 0.000 0.939 130 K CA -0.475 55.848 56.287 0.059 0.000 0.809 130 K CB 1.631 34.156 32.500 0.042 0.000 1.121 130 K HN 0.012 nan 8.250 nan 0.000 0.425 131 S N 2.011 117.746 115.700 0.058 0.000 2.617 131 S HA 0.509 4.979 4.470 0.000 0.000 0.269 131 S C 0.703 175.328 174.600 0.040 0.000 1.292 131 S CA -0.702 57.529 58.200 0.051 0.000 1.010 131 S CB 1.379 64.609 63.200 0.048 0.000 0.944 131 S HN 0.710 nan 8.310 nan 0.000 0.536 132 G N 0.378 109.200 108.800 0.037 0.000 2.516 132 G HA2 0.319 4.279 3.960 0.000 0.000 0.276 132 G HA3 0.319 4.279 3.960 0.000 0.000 0.276 132 G C 0.904 175.819 174.900 0.025 0.000 1.390 132 G CA -0.159 44.959 45.100 0.030 0.000 1.050 132 G HN 1.235 nan 8.290 nan 0.000 0.519 133 S N -1.567 114.145 115.700 0.021 0.000 2.660 133 S HA 0.106 4.576 4.470 0.000 0.000 0.223 133 S C 1.936 176.545 174.600 0.016 0.000 0.963 133 S CA 0.730 58.940 58.200 0.017 0.000 0.932 133 S CB 0.070 63.278 63.200 0.014 0.000 0.775 133 S HN 0.842 nan 8.310 nan 0.000 0.531 134 G N 0.767 109.578 108.800 0.019 0.000 2.848 134 G HA2 0.436 4.396 3.960 0.000 0.000 0.208 134 G HA3 0.436 4.396 3.960 0.000 0.000 0.208 134 G C 0.966 175.876 174.900 0.017 0.000 1.152 134 G CA 0.034 45.145 45.100 0.019 0.000 0.789 134 G HN 1.173 nan 8.290 nan 0.000 0.531 135 G N -0.875 107.936 108.800 0.018 0.000 2.750 135 G HA2 0.307 4.267 3.960 0.000 0.000 0.228 135 G HA3 0.307 4.267 3.960 0.000 0.000 0.228 135 G C 0.014 174.927 174.900 0.021 0.000 1.367 135 G CA -0.189 44.920 45.100 0.016 0.000 0.871 135 G HN 1.419 nan 8.290 nan 0.000 0.560 136 A N 0.230 123.061 122.820 0.018 0.000 2.328 136 A HA 0.783 5.103 4.320 0.000 0.000 0.318 136 A C -0.744 176.846 177.584 0.010 0.000 1.347 136 A CA -0.371 51.680 52.037 0.023 0.000 0.842 136 A CB 1.317 20.333 19.000 0.027 0.000 1.148 136 A HN 0.575 nan 8.150 nan 0.000 0.499 137 P HA 0.011 nan 4.420 nan 0.000 0.227 137 P C 0.787 178.071 177.300 -0.027 0.000 1.161 137 P CA 0.757 63.850 63.100 -0.013 0.000 0.788 137 P CB 0.125 31.826 31.700 0.001 0.000 0.822 138 T N 1.132 115.706 114.554 0.033 0.000 2.916 138 T HA 0.117 4.467 4.350 0.000 0.000 0.303 138 T C -1.463 173.235 174.700 -0.003 0.000 1.025 138 T CA -1.365 60.773 62.100 0.064 0.000 1.142 138 T CB 0.282 69.219 68.868 0.115 0.000 0.947 138 T HN -0.091 nan 8.240 nan 0.000 0.544 139 P HA 0.132 nan 4.420 nan 0.000 0.216 139 P C 0.198 177.441 177.300 -0.095 0.000 1.150 139 P CA 0.913 63.959 63.100 -0.089 0.000 0.837 139 P CB 0.221 31.851 31.700 -0.116 0.000 0.786 140 I N -2.278 118.264 120.570 -0.047 0.000 2.752 140 I HA 0.458 4.628 4.170 0.000 0.000 0.295 140 I C 0.252 176.424 176.117 0.091 0.000 1.219 140 I CA -1.119 60.175 61.300 -0.009 0.000 1.030 140 I CB 2.154 40.115 38.000 -0.066 0.000 1.259 140 I HN -0.086 nan 8.210 nan 0.000 0.423 141 G N 4.944 113.798 108.800 0.090 0.000 2.508 141 G HA2 0.232 4.192 3.960 0.000 0.000 0.278 141 G HA3 0.232 4.192 3.960 0.000 0.000 0.278 141 G C 0.604 175.513 174.900 0.014 0.000 1.389 141 G CA -0.431 44.684 45.100 0.024 0.000 1.050 141 G HN 0.655 nan 8.290 nan 0.000 0.522 142 M N -1.045 118.391 119.600 -0.274 0.000 2.123 142 M HA 0.020 4.500 4.480 0.000 0.000 0.263 142 M C 0.972 177.172 176.300 -0.167 0.000 1.069 142 M CA 1.266 56.352 55.300 -0.356 0.000 1.133 142 M CB -0.247 31.903 32.600 -0.750 0.000 1.356 142 M HN 0.507 nan 8.290 nan 0.000 0.415 143 Y N 0.045 120.383 120.300 0.062 0.000 3.028 143 Y HA 0.222 4.772 4.550 -0.000 0.000 0.381 143 Y C 1.514 177.489 175.900 0.125 0.000 1.139 143 Y CA -0.788 57.350 58.100 0.064 0.000 2.013 143 Y CB -0.939 37.542 38.460 0.035 0.000 2.146 143 Y HN 0.198 nan 8.280 nan 0.000 0.412 144 A N 0.428 123.396 122.820 0.247 0.000 1.878 144 A HA -0.075 4.245 4.320 0.000 0.000 0.213 144 A C 1.959 179.698 177.584 0.258 0.000 1.192 144 A CA 0.637 52.850 52.037 0.295 0.000 0.619 144 A CB -0.376 18.809 19.000 0.308 0.000 0.837 144 A HN 0.546 nan 8.150 nan 0.000 0.446 145 L N 0.266 121.606 121.223 0.195 0.000 1.990 145 L HA -0.180 4.160 4.340 0.000 0.000 0.213 145 L C 2.510 179.462 176.870 0.136 0.000 1.072 145 L CA 2.523 57.453 54.840 0.150 0.000 0.755 145 L CB -0.800 41.332 42.059 0.122 0.000 0.889 145 L HN 0.518 nan 8.230 nan 0.000 0.432 146 R N -0.224 120.355 120.500 0.132 0.000 2.081 146 R HA -0.157 4.183 4.340 0.000 0.000 0.235 146 R C 2.152 178.499 176.300 0.079 0.000 1.131 146 R CA 1.729 57.881 56.100 0.086 0.000 0.960 146 R CB -0.359 29.992 30.300 0.084 0.000 0.856 146 R HN 0.490 nan 8.270 nan 0.000 0.436 147 E N -1.039 119.253 120.200 0.154 0.000 2.118 147 E HA -0.246 4.104 4.350 0.000 0.000 0.195 147 E C 1.561 178.180 176.600 0.032 0.000 0.992 147 E CA 1.442 57.956 56.400 0.190 0.000 0.804 147 E CB -0.254 29.679 29.700 0.387 0.000 0.741 147 E HN 0.406 nan 8.360 nan 0.000 0.458 148 Y N 1.322 121.395 120.300 -0.378 0.000 2.109 148 Y HA -0.178 4.373 4.550 0.001 0.000 0.285 148 Y C 1.950 177.606 175.900 -0.408 0.000 1.131 148 Y CA 1.404 58.957 58.100 -0.912 0.000 1.121 148 Y CB -0.454 37.459 38.460 -0.912 0.000 0.987 148 Y HN -0.082 nan 8.280 nan 0.000 0.495 149 L N -0.614 120.396 121.223 -0.354 0.000 2.043 149 L HA -0.285 4.055 4.340 0.000 0.000 0.212 149 L C 2.811 179.525 176.870 -0.260 0.000 1.075 149 L CA 1.838 56.474 54.840 -0.340 0.000 0.752 149 L CB -1.035 40.953 42.059 -0.118 0.000 0.891 149 L HN 0.289 nan 8.230 nan 0.000 0.432 150 S N -0.424 115.183 115.700 -0.155 0.000 2.356 150 S HA -0.178 4.292 4.470 0.000 0.000 0.223 150 S C 2.103 176.643 174.600 -0.101 0.000 1.032 150 S CA 1.300 59.445 58.200 -0.092 0.000 1.005 150 S CB -0.094 63.090 63.200 -0.027 0.000 0.867 150 S HN 0.450 nan 8.310 nan 0.000 0.449 151 A N 1.197 123.948 122.820 -0.116 0.000 1.930 151 A HA 0.008 4.328 4.320 0.000 0.000 0.217 151 A C 2.222 179.735 177.584 -0.118 0.000 1.175 151 A CA 1.417 53.421 52.037 -0.055 0.000 0.627 151 A CB -0.582 18.455 19.000 0.062 0.000 0.815 151 A HN 0.582 nan 8.150 nan 0.000 0.443 152 R N 0.159 120.491 120.500 -0.279 0.000 2.073 152 R HA -0.096 4.244 4.340 0.000 0.000 0.229 152 R C 2.448 178.645 176.300 -0.171 0.000 1.120 152 R CA 1.610 57.544 56.100 -0.275 0.000 0.967 152 R CB -0.213 29.770 30.300 -0.528 0.000 0.862 152 R HN 0.652 nan 8.270 nan 0.000 0.436 153 S N -0.863 114.735 115.700 -0.169 0.000 2.474 153 S HA -0.068 4.402 4.470 0.000 0.000 0.235 153 S C 1.579 176.140 174.600 -0.066 0.000 0.997 153 S CA 1.380 59.516 58.200 -0.106 0.000 0.949 153 S CB -0.071 63.071 63.200 -0.097 0.000 0.766 153 S HN 0.292 nan 8.310 nan 0.000 0.517 154 T N 1.799 116.319 114.554 -0.057 0.000 2.851 154 T HA 0.087 4.438 4.350 0.000 0.000 0.262 154 T C 1.853 176.538 174.700 -0.025 0.000 1.043 154 T CA 1.000 63.080 62.100 -0.032 0.000 1.140 154 T CB -0.510 68.347 68.868 -0.019 0.000 0.872 154 T HN 0.277 nan 8.240 nan 0.000 0.446 155 V N 1.716 121.614 119.914 -0.028 0.000 2.515 155 V HA -0.142 3.978 4.120 0.000 0.000 0.250 155 V C 2.504 178.591 176.094 -0.011 0.000 1.058 155 V CA 1.574 63.867 62.300 -0.012 0.000 1.064 155 V CB -0.576 31.244 31.823 -0.004 0.000 0.675 155 V HN 0.529 nan 8.190 nan 0.000 0.461 156 E N -0.217 119.967 120.200 -0.026 0.000 2.051 156 E HA -0.243 4.107 4.350 0.000 0.000 0.192 156 E C 1.992 178.582 176.600 -0.017 0.000 0.991 156 E CA 1.520 57.907 56.400 -0.022 0.000 0.799 156 E CB -0.202 29.475 29.700 -0.038 0.000 0.748 156 E HN 0.544 nan 8.360 nan 0.000 0.449 157 D N 0.700 121.088 120.400 -0.021 0.000 2.116 157 D HA -0.161 4.479 4.640 0.000 0.000 0.193 157 D C 1.738 178.033 176.300 -0.009 0.000 0.998 157 D CA 1.236 55.227 54.000 -0.016 0.000 0.836 157 D CB -0.056 40.734 40.800 -0.017 0.000 0.951 157 D HN 0.076 nan 8.370 nan 0.000 0.449 158 K N -0.123 120.272 120.400 -0.007 0.000 2.097 158 K HA -0.027 4.293 4.320 0.000 0.000 0.206 158 K C 2.162 178.762 176.600 0.000 0.000 1.049 158 K CA 0.520 56.806 56.287 -0.002 0.000 0.933 158 K CB -0.056 32.444 32.500 -0.000 0.000 0.717 158 K HN 0.197 nan 8.250 nan 0.000 0.442 159 L N 0.644 121.868 121.223 0.002 0.000 2.395 159 L HA -0.046 4.294 4.340 0.000 0.000 0.218 159 L C 1.687 178.558 176.870 0.002 0.000 1.130 159 L CA 0.498 55.342 54.840 0.006 0.000 0.826 159 L CB -0.067 42.000 42.059 0.014 0.000 0.941 159 L HN 0.141 nan 8.230 nan 0.000 0.451 160 L N -1.829 119.392 121.223 -0.003 0.000 3.277 160 L HA 0.612 4.952 4.340 0.000 0.000 0.178 160 L C 0.830 177.697 176.870 -0.005 0.000 1.384 160 L CA 0.224 55.061 54.840 -0.005 0.000 1.254 160 L CB -0.542 41.512 42.059 -0.009 0.000 1.593 160 L HN 0.112 nan 8.230 nan 0.000 0.748 173 G N 0.700 109.500 108.800 -0.000 0.000 2.522 173 G HA2 0.494 4.454 3.960 0.000 0.000 0.223 173 G HA3 0.494 4.454 3.960 0.000 0.000 0.223 173 G C 0.441 175.342 174.900 0.002 0.000 1.565 173 G CA 0.644 45.744 45.100 0.001 0.000 1.053 173 G HN 1.451 nan 8.290 nan 0.000 0.547 174 S N -1.664 114.039 115.700 0.004 0.000 2.513 174 S HA 0.396 4.866 4.470 0.000 0.000 0.299 174 S C 0.207 174.812 174.600 0.007 0.000 1.087 174 S CA -0.592 57.611 58.200 0.005 0.000 1.012 174 S CB 1.809 65.013 63.200 0.006 0.000 1.044 174 S HN 0.379 nan 8.310 nan 0.000 0.485 175 Q N 1.975 121.779 119.800 0.006 0.000 2.246 175 Q HA 0.164 4.504 4.340 0.000 0.000 0.202 175 Q C 0.214 176.219 176.000 0.008 0.000 0.883 175 Q CA 0.002 55.810 55.803 0.007 0.000 0.952 175 Q CB 0.548 29.289 28.738 0.005 0.000 1.078 175 Q HN 0.588 nan 8.270 nan 0.000 0.493 176 S N 2.872 118.577 115.700 0.009 0.000 2.488 176 S HA 0.137 4.607 4.470 0.000 0.000 0.278 176 S C -1.261 173.346 174.600 0.011 0.000 1.259 176 S CA -1.248 56.957 58.200 0.009 0.000 1.061 176 S CB 0.840 64.045 63.200 0.008 0.000 0.910 176 S HN 0.060 nan 8.310 nan 0.000 0.491 177 P HA -0.033 nan 4.420 nan 0.000 0.217 177 P C 1.259 178.566 177.300 0.011 0.000 1.151 177 P CA 0.895 64.002 63.100 0.012 0.000 0.828 177 P CB -0.018 31.688 31.700 0.009 0.000 0.788 178 S N 0.254 115.959 115.700 0.007 0.000 2.387 178 S HA -0.089 4.381 4.470 0.000 0.000 0.226 178 S C 1.893 176.497 174.600 0.006 0.000 1.026 178 S CA 0.686 58.888 58.200 0.004 0.000 0.972 178 S CB -1.127 62.074 63.200 0.002 0.000 0.814 178 S HN 0.065 nan 8.310 nan 0.000 0.477 179 L N 1.568 122.797 121.223 0.010 0.000 2.127 179 L HA -0.016 4.324 4.340 0.000 0.000 0.211 179 L C 1.952 178.835 176.870 0.022 0.000 1.089 179 L CA 1.345 56.194 54.840 0.014 0.000 0.757 179 L CB -0.602 41.465 42.059 0.014 0.000 0.899 179 L HN 0.238 nan 8.230 nan 0.000 0.434 180 L N -1.041 120.198 121.223 0.028 0.000 2.056 180 L HA -0.135 4.205 4.340 0.000 0.000 0.207 180 L C 2.266 179.159 176.870 0.038 0.000 1.078 180 L CA 1.692 56.563 54.840 0.051 0.000 0.749 180 L CB -0.540 41.554 42.059 0.058 0.000 0.901 180 L HN 0.275 nan 8.230 nan 0.000 0.433 181 L N -0.743 120.481 121.223 0.003 0.000 2.131 181 L HA -0.209 4.131 4.340 0.000 0.000 0.210 181 L C 2.508 179.337 176.870 -0.067 0.000 1.092 181 L CA 1.470 56.283 54.840 -0.045 0.000 0.759 181 L CB -0.543 41.496 42.059 -0.034 0.000 0.903 181 L HN 0.426 nan 8.230 nan 0.000 0.435 182 E N 0.631 120.816 120.200 -0.024 0.000 2.051 182 E HA -0.284 4.066 4.350 0.000 0.000 0.192 182 E C 2.228 178.822 176.600 -0.011 0.000 0.991 182 E CA 1.236 57.629 56.400 -0.012 0.000 0.799 182 E CB -0.063 29.642 29.700 0.008 0.000 0.748 182 E HN 0.271 nan 8.360 nan 0.000 0.449 183 L N 1.715 122.944 121.223 0.010 0.000 1.997 183 L HA -0.276 4.064 4.340 0.000 0.000 0.216 183 L C 2.571 179.424 176.870 -0.028 0.000 1.074 183 L CA 2.552 57.422 54.840 0.050 0.000 0.763 183 L CB -0.665 41.479 42.059 0.141 0.000 0.890 183 L HN 0.102 nan 8.230 nan 0.000 0.434 184 R N -1.076 119.244 120.500 -0.301 0.000 2.083 184 R HA -0.251 4.089 4.340 0.000 0.000 0.237 184 R C 2.385 178.503 176.300 -0.303 0.000 1.137 184 R CA 1.901 57.530 56.100 -0.785 0.000 0.951 184 R CB -0.473 29.194 30.300 -1.055 0.000 0.851 184 R HN 0.473 nan 8.270 nan 0.000 0.434 185 Q N 0.522 120.229 119.800 -0.155 0.000 2.167 185 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 185 Q C 1.889 177.927 176.000 0.065 0.000 0.970 185 Q CA 1.644 57.419 55.803 -0.046 0.000 0.855 185 Q CB -0.110 28.611 28.738 -0.028 0.000 0.911 185 Q HN 0.540 nan 8.270 nan 0.000 0.438 186 I N 0.363 120.999 120.570 0.111 0.000 2.226 186 I HA -0.283 3.887 4.170 0.000 0.000 0.245 186 I C 1.383 177.745 176.117 0.409 0.000 1.100 186 I CA 1.311 62.779 61.300 0.281 0.000 1.374 186 I CB -0.265 37.857 38.000 0.203 0.000 1.057 186 I HN 0.190 nan 8.210 nan 0.000 0.413 187 D N 1.014 121.579 120.400 0.276 0.000 2.097 187 D HA -0.106 4.534 4.640 0.000 0.000 0.197 187 D C 2.274 178.692 176.300 0.196 0.000 0.984 187 D CA 1.512 55.685 54.000 0.288 0.000 0.826 187 D CB -0.241 40.704 40.800 0.243 0.000 0.973 187 D HN 0.319 nan 8.370 nan 0.000 0.460 188 A N 1.363 124.247 122.820 0.106 0.000 1.858 188 A HA -0.205 4.115 4.320 0.000 0.000 0.216 188 A C 1.888 179.613 177.584 0.235 0.000 1.190 188 A CA 1.914 54.021 52.037 0.117 0.000 0.617 188 A CB -0.590 18.398 19.000 -0.019 0.000 0.827 188 A HN 0.022 nan 8.150 nan 0.000 0.443 189 D N -0.978 119.516 120.400 0.156 0.000 2.117 189 D HA -0.107 4.533 4.640 0.000 0.000 0.197 189 D C 1.555 177.845 176.300 -0.016 0.000 0.987 189 D CA 1.065 55.096 54.000 0.053 0.000 0.829 189 D CB -0.448 40.350 40.800 -0.003 0.000 0.961 189 D HN 0.460 nan 8.370 nan 0.000 0.460 190 F N 0.108 120.081 119.950 0.038 0.000 2.333 190 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 190 F C 2.299 178.042 175.800 -0.096 0.000 1.083 190 F CA 0.628 58.612 58.000 -0.026 0.000 1.395 190 F CB -0.042 38.940 39.000 -0.030 0.000 1.056 190 F HN -0.067 nan 8.300 nan 0.000 0.529 191 M N -1.134 118.528 119.600 0.103 0.000 2.193 191 M HA -0.078 4.402 4.480 0.000 0.000 0.265 191 M C 2.290 178.543 176.300 -0.078 0.000 1.071 191 M CA 1.076 56.393 55.300 0.027 0.000 1.140 191 M CB -1.276 31.392 32.600 0.113 0.000 1.369 191 M HN 0.209 nan 8.290 nan 0.000 0.423 192 L N 0.981 122.133 121.223 -0.119 0.000 1.989 192 L HA -0.192 4.148 4.340 0.000 0.000 0.211 192 L C 2.221 178.962 176.870 -0.216 0.000 1.071 192 L CA 1.990 56.668 54.840 -0.271 0.000 0.749 192 L CB -0.707 41.192 42.059 -0.266 0.000 0.890 192 L HN 0.208 nan 8.230 nan 0.000 0.431 193 K N -1.060 119.215 120.400 -0.208 0.000 2.074 193 K HA -0.182 4.138 4.320 0.000 0.000 0.209 193 K C 1.916 178.365 176.600 -0.251 0.000 1.048 193 K CA 1.775 57.920 56.287 -0.237 0.000 0.926 193 K CB -0.419 31.882 32.500 -0.332 0.000 0.713 193 K HN 0.316 nan 8.250 nan 0.000 0.444 194 V N 1.709 121.466 119.914 -0.261 0.000 2.427 194 V HA -0.209 3.912 4.120 0.000 0.000 0.248 194 V C 1.966 177.886 176.094 -0.289 0.000 1.051 194 V CA 1.657 63.730 62.300 -0.379 0.000 1.048 194 V CB -0.435 31.184 31.823 -0.339 0.000 0.666 194 V HN 0.341 nan 8.190 nan 0.000 0.456 195 E N 0.357 120.435 120.200 -0.203 0.000 2.058 195 E HA -0.213 4.138 4.350 0.000 0.000 0.194 195 E C 2.264 178.784 176.600 -0.134 0.000 0.997 195 E CA 1.435 57.742 56.400 -0.154 0.000 0.801 195 E CB -0.275 29.331 29.700 -0.158 0.000 0.746 195 E HN 0.488 nan 8.360 nan 0.000 0.450 196 L N 0.743 121.878 121.223 -0.146 0.000 1.994 196 L HA -0.201 4.139 4.340 0.000 0.000 0.208 196 L C 2.711 179.540 176.870 -0.068 0.000 1.071 196 L CA 1.170 55.945 54.840 -0.107 0.000 0.745 196 L CB -0.648 41.336 42.059 -0.124 0.000 0.892 196 L HN 0.155 nan 8.230 nan 0.000 0.431 197 A N 0.310 123.061 122.820 -0.115 0.000 1.940 197 A HA -0.227 4.093 4.320 0.000 0.000 0.219 197 A C 2.431 180.021 177.584 0.009 0.000 1.176 197 A CA 2.391 54.399 52.037 -0.049 0.000 0.631 197 A CB -1.011 17.889 19.000 -0.167 0.000 0.814 197 A HN 0.576 nan 8.150 nan 0.000 0.446 198 T N -2.947 111.569 114.554 -0.063 0.000 2.777 198 T HA -0.134 4.216 4.350 0.000 0.000 0.266 198 T C 1.831 176.538 174.700 0.011 0.000 1.040 198 T CA 1.965 64.075 62.100 0.016 0.000 1.141 198 T CB -1.117 67.743 68.868 -0.013 0.000 0.868 198 T HN 0.356 nan 8.240 nan 0.000 0.444 199 T N 1.064 115.618 114.554 0.000 0.000 2.652 199 T HA -0.168 4.182 4.350 0.000 0.000 0.267 199 T C 1.823 176.555 174.700 0.052 0.000 1.039 199 T CA 1.857 63.966 62.100 0.014 0.000 1.153 199 T CB -0.669 68.202 68.868 0.005 0.000 0.863 199 T HN 0.618 nan 8.240 nan 0.000 0.428 200 H N 0.940 119.989 119.070 -0.035 0.000 2.387 200 H HA 0.042 4.598 4.556 0.000 0.000 0.299 200 H C 1.988 177.301 175.328 -0.025 0.000 1.090 200 H CA 0.992 57.023 56.048 -0.028 0.000 1.332 200 H CB -0.620 29.125 29.762 -0.028 0.000 1.386 200 H HN 0.187 nan 8.280 nan 0.000 0.516 201 L N -0.160 121.006 121.223 -0.094 0.000 2.141 201 L HA -0.083 4.257 4.340 0.000 0.000 0.209 201 L C 2.167 178.935 176.870 -0.171 0.000 1.094 201 L CA 1.659 56.400 54.840 -0.166 0.000 0.763 201 L CB -0.861 41.167 42.059 -0.052 0.000 0.908 201 L HN 0.193 nan 8.230 nan 0.000 0.437 202 S N -1.003 114.636 115.700 -0.101 0.000 2.355 202 S HA -0.163 4.307 4.470 0.000 0.000 0.222 202 S C 1.775 176.325 174.600 -0.083 0.000 1.031 202 S CA 1.651 59.798 58.200 -0.089 0.000 0.993 202 S CB -0.568 62.606 63.200 -0.044 0.000 0.859 202 S HN 0.580 nan 8.310 nan 0.000 0.453 203 T N 2.967 117.483 114.554 -0.063 0.000 2.635 203 T HA -0.100 4.250 4.350 0.000 0.000 0.267 203 T C 1.889 176.543 174.700 -0.075 0.000 1.040 203 T CA 1.270 63.345 62.100 -0.042 0.000 1.156 203 T CB -0.345 68.526 68.868 0.004 0.000 0.863 203 T HN 0.192 nan 8.240 nan 0.000 0.430 204 M N 0.776 120.281 119.600 -0.159 0.000 2.108 204 M HA -0.080 4.400 4.480 0.000 0.000 0.261 204 M C 2.495 178.723 176.300 -0.120 0.000 1.066 204 M CA 1.199 56.406 55.300 -0.155 0.000 1.107 204 M CB -1.214 31.235 32.600 -0.250 0.000 1.356 204 M HN 0.151 nan 8.290 nan 0.000 0.406 205 V N -0.107 119.699 119.914 -0.182 0.000 2.407 205 V HA -0.265 3.855 4.120 0.000 0.000 0.248 205 V C 2.426 178.506 176.094 -0.023 0.000 1.055 205 V CA 1.606 63.781 62.300 -0.208 0.000 1.049 205 V CB -0.650 30.955 31.823 -0.364 0.000 0.662 205 V HN 0.454 nan 8.190 nan 0.000 0.455 206 R N 0.036 120.526 120.500 -0.016 0.000 2.075 206 R HA -0.053 4.287 4.340 0.000 0.000 0.232 206 R C 2.508 178.846 176.300 0.064 0.000 1.126 206 R CA 1.318 57.440 56.100 0.037 0.000 0.963 206 R CB -0.642 29.670 30.300 0.020 0.000 0.858 206 R HN 0.513 nan 8.270 nan 0.000 0.435 207 A N 0.948 123.793 122.820 0.043 0.000 1.892 207 A HA -0.175 4.145 4.320 0.000 0.000 0.218 207 A C 2.364 180.008 177.584 0.101 0.000 1.188 207 A CA 1.851 53.924 52.037 0.059 0.000 0.631 207 A CB -0.741 18.281 19.000 0.036 0.000 0.822 207 A HN 0.135 nan 8.150 nan 0.000 0.447 208 V N -0.053 119.935 119.914 0.125 0.000 2.427 208 V HA -0.253 3.867 4.120 0.000 0.000 0.248 208 V C 2.397 178.636 176.094 0.241 0.000 1.051 208 V CA 1.891 64.311 62.300 0.201 0.000 1.048 208 V CB -0.714 31.283 31.823 0.289 0.000 0.666 208 V HN 0.568 nan 8.190 nan 0.000 0.456 209 I N 0.684 121.392 120.570 0.229 0.000 2.163 209 I HA -0.294 3.876 4.170 0.000 0.000 0.243 209 I C 2.417 178.662 176.117 0.213 0.000 1.085 209 I CA 2.289 63.718 61.300 0.215 0.000 1.347 209 I CB -0.453 37.652 38.000 0.175 0.000 1.044 209 I HN 0.417 nan 8.210 nan 0.000 0.408 210 N N 0.803 119.602 118.700 0.166 0.000 2.106 210 N HA -0.144 4.596 4.740 0.000 0.000 0.188 210 N C 1.889 177.491 175.510 0.153 0.000 1.029 210 N CA 1.549 54.686 53.050 0.144 0.000 0.848 210 N CB -0.162 38.387 38.487 0.103 0.000 1.007 210 N HN 0.289 nan 8.380 nan 0.000 0.423 211 A N -0.321 122.588 122.820 0.149 0.000 1.903 211 A HA -0.251 4.069 4.320 0.000 0.000 0.219 211 A C 2.240 179.929 177.584 0.175 0.000 1.191 211 A CA 1.840 53.961 52.037 0.140 0.000 0.638 211 A CB -1.444 17.639 19.000 0.139 0.000 0.823 211 A HN 0.650 nan 8.150 nan 0.000 0.451 212 Y N 0.065 120.437 120.300 0.119 0.000 2.153 212 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 212 Y C 2.066 178.096 175.900 0.216 0.000 1.127 212 Y CA 1.811 59.998 58.100 0.144 0.000 1.131 212 Y CB -0.225 38.300 38.460 0.109 0.000 0.995 212 Y HN 0.201 nan 8.280 nan 0.000 0.505 213 L N -0.278 121.159 121.223 0.356 0.000 2.131 213 L HA -0.229 4.111 4.340 0.000 0.000 0.210 213 L C 2.215 179.253 176.870 0.279 0.000 1.092 213 L CA 1.061 56.100 54.840 0.331 0.000 0.759 213 L CB -0.506 41.728 42.059 0.291 0.000 0.903 213 L HN 0.330 nan 8.230 nan 0.000 0.435 214 L N -0.721 120.596 121.223 0.156 0.000 2.313 214 L HA -0.087 4.253 4.340 0.000 0.000 0.214 214 L C 1.551 178.409 176.870 -0.021 0.000 1.119 214 L CA 0.782 55.666 54.840 0.072 0.000 0.809 214 L CB -0.269 41.820 42.059 0.051 0.000 0.933 214 L HN 0.364 nan 8.230 nan 0.000 0.449 215 N N -0.825 117.850 118.700 -0.043 0.000 2.171 215 N HA -0.023 4.717 4.740 0.000 0.000 0.212 215 N C 1.512 176.884 175.510 -0.229 0.000 1.184 215 N CA -0.004 52.967 53.050 -0.133 0.000 0.888 215 N CB 0.405 38.849 38.487 -0.071 0.000 1.038 215 N HN 0.498 nan 8.380 nan 0.000 0.517 216 W N 1.749 122.826 121.300 -0.372 0.000 2.374 216 W HA -0.001 4.659 4.660 0.000 0.000 0.288 216 W C 1.216 177.575 176.519 -0.268 0.000 1.218 216 W CA 0.343 57.384 57.345 -0.507 0.000 1.245 216 W CB -0.640 28.404 29.460 -0.693 0.000 1.126 216 W HN -0.091 nan 8.180 nan 0.000 0.545 217 K N 1.037 120.782 120.400 -1.093 0.000 2.032 217 K HA -0.151 4.169 4.320 0.000 0.000 0.209 217 K C 2.281 178.592 176.600 -0.480 0.000 1.048 217 K CA 2.007 57.642 56.287 -1.088 0.000 0.927 217 K CB -0.191 31.651 32.500 -1.097 0.000 0.712 217 K HN -0.006 nan 8.250 nan 0.000 0.441 218 K N 0.466 120.651 120.400 -0.359 0.000 2.296 218 K HA 0.011 4.331 4.320 0.000 0.000 0.200 218 K C 1.913 178.422 176.600 -0.152 0.000 1.048 218 K CA 0.463 56.617 56.287 -0.222 0.000 0.966 218 K CB 0.118 32.506 32.500 -0.186 0.000 0.754 218 K HN 0.137 nan 8.250 nan 0.000 0.466 219 L N 0.782 121.925 121.223 -0.133 0.000 2.131 219 L HA -0.178 4.162 4.340 0.000 0.000 0.210 219 L C 2.025 178.882 176.870 -0.022 0.000 1.092 219 L CA 0.754 55.557 54.840 -0.062 0.000 0.759 219 L CB -0.305 41.734 42.059 -0.033 0.000 0.903 219 L HN 0.148 nan 8.230 nan 0.000 0.435 220 I N -1.452 119.113 120.570 -0.008 0.000 2.429 220 I HA -0.031 4.139 4.170 0.000 0.000 0.247 220 I C 0.890 176.999 176.117 -0.013 0.000 1.099 220 I CA 0.874 62.194 61.300 0.032 0.000 1.422 220 I CB -0.560 37.505 38.000 0.108 0.000 1.112 220 I HN 0.213 nan 8.210 nan 0.000 0.430 221 Q N 2.024 121.784 119.800 -0.067 0.000 2.571 221 Q HA 0.281 4.621 4.340 0.000 0.000 0.243 221 Q C -1.903 174.024 176.000 -0.122 0.000 1.055 221 Q CA -1.715 54.037 55.803 -0.085 0.000 0.815 221 Q CB 1.330 30.008 28.738 -0.100 0.000 1.151 221 Q HN 0.226 nan 8.270 nan 0.000 0.519 222 P HA 0.068 nan 4.420 nan 0.000 0.249 222 P C -0.247 176.973 177.300 -0.133 0.000 1.229 222 P CA 0.333 63.362 63.100 -0.118 0.000 0.788 222 P CB 0.751 32.390 31.700 -0.101 0.000 1.072 223 R N -1.323 119.073 120.500 -0.172 0.000 2.651 223 R HA 0.537 4.877 4.340 0.000 0.000 0.278 223 R C -0.835 175.239 176.300 -0.378 0.000 1.010 223 R CA -0.406 55.547 56.100 -0.243 0.000 0.896 223 R CB 1.893 32.047 30.300 -0.243 0.000 1.211 223 R HN -0.238 nan 8.270 nan 0.000 0.456 224 T N 2.245 116.602 114.554 -0.328 0.000 2.797 224 T HA 0.275 4.625 4.350 0.000 0.000 0.279 224 T C -0.463 174.060 174.700 -0.296 0.000 0.991 224 T CA -0.697 61.207 62.100 -0.327 0.000 0.979 224 T CB 0.681 69.451 68.868 -0.163 0.000 0.943 224 T HN 0.401 nan 8.240 nan 0.000 0.444 225 H N 4.265 123.324 119.070 -0.018 0.000 2.923 225 H HA 0.208 4.764 4.556 0.000 0.000 0.251 225 H C 0.298 175.626 175.328 0.000 0.000 1.741 225 H CA -0.424 55.617 56.048 -0.011 0.000 1.387 225 H CB -0.471 29.282 29.762 -0.015 0.000 1.740 225 H HN 0.453 nan 8.280 nan 0.000 0.544 226 L N 0.187 121.450 121.223 0.066 0.000 2.325 226 L HA 0.259 4.599 4.340 0.000 0.000 0.284 226 L C 0.140 177.074 176.870 0.108 0.000 1.089 226 L CA -0.644 54.236 54.840 0.066 0.000 0.836 226 L CB 0.539 42.620 42.059 0.037 0.000 1.184 226 L HN 0.135 nan 8.230 nan 0.000 0.444 227 D N 1.763 122.229 120.400 0.109 0.000 2.463 227 D HA 0.059 4.699 4.640 0.000 0.000 0.224 227 D C 1.027 177.435 176.300 0.179 0.000 1.174 227 D CA -0.331 53.761 54.000 0.153 0.000 0.829 227 D CB 0.442 41.294 40.800 0.087 0.000 0.993 227 D HN 0.372 nan 8.370 nan 0.000 0.497 228 V N -0.016 119.969 119.914 0.119 0.000 3.461 228 V HA -0.000 4.120 4.120 0.000 0.000 0.267 228 V C 1.919 178.021 176.094 0.014 0.000 1.186 228 V CA 0.722 63.057 62.300 0.059 0.000 1.154 228 V CB -0.610 31.230 31.823 0.027 0.000 0.802 228 V HN 0.351 nan 8.190 nan 0.000 0.474 229 L N -1.622 119.589 121.223 -0.021 0.000 2.477 229 L HA 0.228 4.568 4.340 0.000 0.000 0.220 229 L C 0.398 177.038 176.870 -0.383 0.000 1.106 229 L CA 0.463 55.141 54.840 -0.271 0.000 0.851 229 L CB -0.078 41.679 42.059 -0.502 0.000 0.994 229 L HN 0.307 nan 8.230 nan 0.000 0.462 230 Y N -0.684 119.617 120.300 0.001 0.000 2.509 230 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 230 Y C 0.259 176.159 175.900 0.000 0.000 1.038 230 Y CA -0.852 57.248 58.100 0.001 0.000 1.089 230 Y CB 1.630 40.091 38.460 0.002 0.000 1.241 230 Y HN -0.148 nan 8.280 nan 0.000 0.468 231 R N 0.000 120.591 120.500 0.152 0.000 2.786 231 R HA 0.000 4.340 4.340 0.000 0.000 0.208 231 R CA 0.000 56.152 56.100 0.086 0.000 0.921 231 R CB 0.000 30.328 30.300 0.047 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535